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Molecule
3-Bromo-4-Fluorobenzenemethanol
CAS: 77771-03-0 · C7H6BrFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77771-03-0
- Molecular Formula
- C7H6BrFO
- Molecular Mass
- 205.03 g/mol
Identifiers
CAS Registry Number
77771-03-0
SMILES
OCc1ccc(F)c(Br)c1
InChI Key
HNVVROFWONXXGO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2
Names and Synonyms
- 3-Bromo-4-Fluorobenzenemethanol Systematic Name
- Benzenemethanol, 3-bromo-4-fluoro- Synonym
- 3-Bromo-4-fluorobenzenemethanol Synonym
- 3-Bromo-4-fluorobenzyl alcohol Synonym
- (3-Bromo-4-fluorophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.03 g/mol | CAS Common Chemistry |
| 205.026 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1Br)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrFO/c8-6-3-5(4-10)1-2-7(6)9/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HNVVROFWONXXGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-fluorobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0805 | RDKit |
| Molar Refractivity | 40.02280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 203.958605132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 205.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrFO.
